2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C18H24IN7O2 — CID 111888634

IUPAC2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1nnc2ccccn12)NCCc1ccco1.I
InChIInChI=1S/C18H23N7O2.HI/c1-24(2)17(26)13-21-18(19-9-8-14-6-5-11-27-14)20-12-16-23-22-15-7-3-4-10-25(15)16;/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyVRTFFVTXOUSIHU-UHFFFAOYSA-N
MW497.34 g/mol
LogP1.31
Rot. Bonds7

About 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111888634) has the molecular formula C18H24IN7O2 and a molecular weight of 497.34 g/mol. Its IUPAC name is 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111888634
Molecular FormulaC18H24IN7O2
Molecular Weight497.34 g/mol
Exact Mass497.10
IUPAC Name2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)CN/C(=N/Cc1nnc2ccccn12)NCCc1ccco1.I
InChIInChI=1S/C18H23N7O2.HI/c1-24(2)17(26)13-21-18(19-9-8-14-6-5-11-27-14)20-12-16-23-22-15-7-3-4-10-25(15)16;/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyVRTFFVTXOUSIHU-UHFFFAOYSA-N
XLogP1.31
TPSA100.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

1-butyl-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015650
2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015688
1-[2-(furan-2-yl)ethyl]-3-[3-(N-methylanilino)propyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015666
2-[[N-butyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111015686
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015646
1-[2-(furan-2-yl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111537811
1-[2-(furan-2-yl)ethyl]-3-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015664
1-(cyclohexylmethyl)-3-[2-(furan-2-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111860205
N,N-dimethyl-2-[[N-(1-phenylethyl)-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]acetamide
CID 111537768
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015771
2-[[N'-[2-(tert-butylamino)-2-oxoethyl]-N-[2-(furan-2-yl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111907383
3-(furan-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 51279582

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111888634) is 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)CN/C(=N/Cc1nnc2ccccn12)NCCc1ccco1.I.
What is the InChIKey of 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is VRTFFVTXOUSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2.HI/c1-24(2)17(26)13-21-18(19-9-8-14-6-5-11-27-14)20-12-16-23-22-15-7-3-4-10-25(15)16;/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 497.34 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(furan-2-yl)ethyl]-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111888634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).